4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide

C20H19ClF3N5O2 — CID 87110496

IUPAC4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CC2)ccc1-c1cnc2c(NCCC(F)(F)F)cc(Cl)nn12
InChIInChI=1S/C20H19ClF3N5O2/c1-31-16-8-11(19(30)27-12-3-4-12)2-5-13(16)15-10-26-18-14(9-17(21)28-29(15)18)25-7-6-20(22,23)24/h2,5,8-10,12,25H,3-4,6-7H2,1H3,(H,27,30)
InChIKeyOFFVATUZVCGJEC-UHFFFAOYSA-N
MW453.85 g/mol
LogP4.31
Rot. Bonds7

About 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide

4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide (PubChem CID 87110496) has the molecular formula C20H19ClF3N5O2 and a molecular weight of 453.85 g/mol. Its IUPAC name is 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide.

Molecular Properties

Compound Name4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide
PubChem CID87110496
Molecular FormulaC20H19ClF3N5O2
Molecular Weight453.85 g/mol
Exact Mass453.12
IUPAC Name4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CC2)ccc1-c1cnc2c(NCCC(F)(F)F)cc(Cl)nn12
InChIInChI=1S/C20H19ClF3N5O2/c1-31-16-8-11(19(30)27-12-3-4-12)2-5-13(16)15-10-26-18-14(9-17(21)28-29(15)18)25-7-6-20(22,23)24/h2,5,8-10,12,25H,3-4,6-7H2,1H3,(H,27,30)
InChIKeyOFFVATUZVCGJEC-UHFFFAOYSA-N
XLogP4.31
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide?
The IUPAC name of 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide (CID 87110496) is 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide.
What is the SMILES notation for 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide?
The canonical SMILES for 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide is COc1cc(C(=O)NC2CC2)ccc1-c1cnc2c(NCCC(F)(F)F)cc(Cl)nn12.
What is the InChIKey of 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide?
The InChIKey is OFFVATUZVCGJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O2/c1-31-16-8-11(19(30)27-12-3-4-12)2-5-13(16)15-10-26-18-14(9-17(21)28-29(15)18)25-7-6-20(22,23)24/h2,5,8-10,12,25H,3-4,6-7H2,1H3,(H,27,30).
What are the key properties of 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide?
4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide has a molecular weight of 453.85 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide is sourced from PubChem (CID 87110496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).